Speed up percolation test #188
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I conducted AIMD simulations using a forced symmetry structure, and I have uploaded the simulation files to the "shape_analysis" subfolder within the surfdrive directory. I've tried to apply rotational symmetry to this data, and I would appreciate if you could review my approach. I have used files created by MATLAB, which are also available on surfdrive. However, when attempting to integrate them with gemdat, I encountered an issue with the order of symmetric operations. Since I manually recorded these operations, it is difficult to integrate. I was thinking that it should be possible to extract the symmetry operations from the sites CIF file and apply them to each lithium atom at each time step. And then plot the positions of the lithium atoms around one of the specified sites within a cutoff distance.
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This PR speeds up the percolation tests and fixes an
UnboundLocalError.Closes #187